Possible spin configurations and magnetism in BaCoO3 perovskite

The electronic structure, spin densities, and band structure of the perovskite BaCoO3 have been obtained using the spin-polarized density functional theory within the generalized-gradient approximation and the full-potential linearized augmented plane wave method, adding local orbitals to the basis set. Different spin configurations were estimated using the fixed-spin-moment method. The ground state that results after a partial geometry optimization to reduce the internal forces on the structure is magnetic with the Co ions in a low-spin state. (C) 2002 Wiley Periodicals, Inc.